4D Flexible Atom-Pairs: An efficient probabilistic conformational space comparison for ligand-based virtual screening

Table 2 Optimal assignment methods results

	OAK		OAK_FLEX		2SHA		OAAP		4D FAP_OA
target	awROCE_5%	AUC	awROCE_5%	AUC	awROCE_5%	AUC	awROCE_5%	AUC	awROCE_5%	AUC
ACE	12.1	0.78	12.1	0.76	11.6	0.82	8.0	0.58	12.2	0.88
AChE	3.9	0.69	4.4	0.71	5.4	0.74	4.0	0.71	7.6	0.75
CDK2	2.6	0.57	2.6	0.47	3.5	0.50	3.5	0.55	3.5	0.77
COX2	9.0	0.88	8.8	0.89	9.7	0.87	12.2	0.93	11.9	0.89
EGFr	11.6	0.76	11.3	0.75	12.1	0.74	7.3	0.51	18.0	0.99
FXa	2.1	0.43	1.1	0.51	2.6	0.59	2.1	0.58	3.2	0.64
HIVRT	3.3	0.53	3.3	0.48	3.5	0.60	5.1	0.65	2.3	0.58
InhA	8.6	0.54	5.7	0.53	9.4	0.63	7.0	0.57	7.8	0.66
P38	4.3	0.43	4.0	0.44	5.0	0.75	2.9	0.45	3.1	0.68
PDE5	2.3	0.46	1.4	0.41	2.7	0.47	1.4	0.38	3.6	0.69
PDGFrb	4.9	0.44	4.9	0.38	4.5	0.34	8.6	0.42	4.9	0.66
SRC	3.7	0.67	4.5	0.64	6.4	0.72	1.0	0.45	2.7	0.51
VEGFr2	1.3	0.28	1.3	0.30	4.5	0.47	2.6	0.39	3.2	0.67
avg. rank	3.35	3.54	3.81	3.77	2.15	2.62	3.38	3.35	2.31	1.58

awROCE5% and AUC performance of the OAK, OAKFLEX, 2SHA, OAAP, and 4D FAPOA. The approaches were evaluated on the 13 filtered DUD data sets that entail at least 15 different chemotypes in the active data set.
Bold values indicate the best results on the corresponding data set and metric. The last row contains the average rank of the corresponding approach with respect to the metric and the other approaches.

ISSN: 1758-2946